(3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate

C17H10F9N5O2 — CID 166006309

IUPAC(3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate
SMILESCc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)cc1/C([O-])=N/[n+]1ccncc1
InChIInChI=1S/C17H10F9N5O2/c1-9-11(12(32)30-31-4-2-28-3-5-31)6-10(7-27)13(29-9)33-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h2-6H,8H2,1H3
InChIKeyYNRCRVDXCCQBBO-UHFFFAOYSA-N
MW487.28 g/mol
LogP2.36
Rot. Bonds7

About (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate

(3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate (PubChem CID 166006309) has the molecular formula C17H10F9N5O2 and a molecular weight of 487.28 g/mol. Its IUPAC name is (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate.

Molecular Properties

Compound Name(3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate
PubChem CID166006309
Molecular FormulaC17H10F9N5O2
Molecular Weight487.28 g/mol
Exact Mass487.07
IUPAC Name(3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate
SMILESCc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)cc1/C([O-])=N/[n+]1ccncc1
InChIInChI=1S/C17H10F9N5O2/c1-9-11(12(32)30-31-4-2-28-3-5-31)6-10(7-27)13(29-9)33-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h2-6H,8H2,1H3
InChIKeyYNRCRVDXCCQBBO-UHFFFAOYSA-N
XLogP2.36
TPSA98.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate with MolForge

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Related Compounds

2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyridine-3-carbonitrile
CID 167152493
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol
CID 118215227
3-chloro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyridine
CID 167152496
2-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-5-pyridin-4-ylpyridine-3-carbonitrile
CID 175073119
2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
CID 101497715
6-methyl-2-propoxy-5-pyridin-4-ylpyridine-3-carbonitrile
CID 14640634
(1Z)-N-(4-cyanopyridin-1-ium-1-yl)-2,2,3,3,4,4,4-heptafluorobutanimidate
CID 15274998
5-bromo-6-methyl-2-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131613573
ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761
2-[3,5-bis[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidin-2-yl]cyclohexyl]-4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyrimidine
CID 176747348
2-[(4-tert-butylphenyl)methoxy]-5-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-6-methylpyridine-3-carbonitrile
CID 163231428
3-chloro-4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)benzoic acid
CID 54355557

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate?
The IUPAC name of (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate (CID 166006309) is (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate.
What is the SMILES notation for (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate?
The canonical SMILES for (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate is Cc1nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)cc1/C([O-])=N/[n+]1ccncc1.
What is the InChIKey of (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate?
The InChIKey is YNRCRVDXCCQBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F9N5O2/c1-9-11(12(32)30-31-4-2-28-3-5-31)6-10(7-27)13(29-9)33-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h2-6H,8H2,1H3.
What are the key properties of (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate?
(3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate has a molecular weight of 487.28 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-cyano-2-methyl-6-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-N-pyrazin-1-ium-1-ylpyridine-3-carboximidate is sourced from PubChem (CID 166006309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).